1-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one

• ChemBase编号: 663694
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CN1CCCCC1=O
• InChI: InChI=1S/C20H26F2N2O2/c21-17-9-8-15(12-18(17)22)6-7-16-4-3-11-23(13-16)20(26)14-24-10-2-1-5-19(24)25/h8-9,12,16H,1-7,10-11,13-14H2
• InChIKey: ODZWLWXQVRWMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• 别名: 1-(2-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.47657
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7307124
• LogD (pH = 7.4): 2.7307124
• Log P: 2.7307124
• 摩尔折射率: 95.7992 cm^3
• 极化性: 36.378033 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5